TECOVIRIMAT

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Synonyms
Status
Molecule Category Free-form
ATC J05AX24
UNII F925RR824R

Structure

InChI Key CSKDFZIMJXRJGH-VWLPUNTISA-N
Smiles O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
InChI
InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15F3N2O3
Molecular Weight 376.33
AlogP 2.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 66.48
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Envelope phospholipase F13 (p37) inhibitor INHIBITOR FDA PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2.66 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cowpox virus
480 5.32 - - -
Cowpox virus (Brighton Red)
480 - - - -
Ectromelia virus
- 8.06 - - -
Monkeypox virus
23-39 - - - 50-50
Vaccinia virus
50-100 2.66 - - -
Vaccinia virus Copenhagen
50 - - - -
Vaccinia virus WR
100 - - - -
Variola virus
19-67 - - - 50-50

Cross References

Resources Reference
ChEMBL CHEMBL1257073
DrugBank DB12020
DrugCentral 5291
FDA SRS F925RR824R
SureChEMBL SCHEMBL21670085
ZINC ZINC000035323125
CONTENTS